[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid

C16H17BBrN3O — CID 123842246

IUPAC[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1
InChIInChI=1S/C16H17BBrN3O/c1-17(22)21-8-2-3-14(21)16-19-13-7-4-10-9-11(18)5-6-12(10)15(13)20-16/h4-7,9,14,22H,2-3,8H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyDZULTHCOLBJCRQ-AWEZNQCLSA-N
MW358.05 g/mol
LogP3.73
Rot. Bonds2

About [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid

[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid (PubChem CID 123842246) has the molecular formula C16H17BBrN3O and a molecular weight of 358.05 g/mol. Its IUPAC name is [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid
PubChem CID123842246
Molecular FormulaC16H17BBrN3O
Molecular Weight358.05 g/mol
Exact Mass357.06
IUPAC Name[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1
InChIInChI=1S/C16H17BBrN3O/c1-17(22)21-8-2-3-14(21)16-19-13-7-4-10-9-11(18)5-6-12(10)15(13)20-16/h4-7,9,14,22H,2-3,8H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyDZULTHCOLBJCRQ-AWEZNQCLSA-N
XLogP3.73
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.05
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid (CID 123842246) is [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid is CB(O)N1CCC[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.
What is the InChIKey of [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid?
The InChIKey is DZULTHCOLBJCRQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17BBrN3O/c1-17(22)21-8-2-3-14(21)16-19-13-7-4-10-9-11(18)5-6-12(10)15(13)20-16/h4-7,9,14,22H,2-3,8H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid?
[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid has a molecular weight of 358.05 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 123842246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).